DG(18:1(9Z)/18:1(9Z)/0:0)



Compound IDCDAMM00781
Common nameDG(18:1(9Z)/18:1(9Z)/0:0)
IUPAC name(3-hydroxy-2-octadec-9-enoyloxypropyl) octadec-9-enoate
Molecular formulaC39H72O5

Experimental data

Retention time20.2
Adduct[M+H]+
Actual mz621.544
Theoretical mz621.545
Error2.54
Ionizaton modePositive
Instrument typeLC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score7.618

Identifiers and class information

Inchi keyAFSHUZFNMVJNKX-LLWMBOQKSA-N
SmilesO=C(OCC(OC(=O)CCCCCCCC=CCCCCCCCC)CO)CCCCCCCC=CCCCCCCCC
SuperclassLipids and lipid-like molecules
ClassGlycerolipids

Pharmacokinetic properties

Number of descriptor values(#stars)13
Number of non-conjugated amine groups (#amine)0
Number of amidine and guanidine groups (#amidine)0
Number of carboxylic acid groups (#acid)0
Number of non-conjugated amide groups (#amide)0
Number of rotatable bonds (#rotor)35
Number of reactive functional groups (#rtvFG)2
Predicted central nervous system activity (CNS)-2
Molecular weight (mol_MW)620.995
Computed dipole moment(dipole)5.559
Total solvent accessible surface area (SASA)1413.33
Hydrophobic component of SASA (FOSA)1293.31
Hydrophilic component of SASA (FISA)92.282
Pie component of the SASA (PISA)27.74
Weakly polar component of the SASA (WPSA)0
Total solvent accesible volume (volume)2532.11
Number of hydrogen bond donors (donorHB)1
Number of hydrogen bond acceptors (accptHB)5.7
Free energy of solvation of dipole (dip^2/V)0.0122053
Index of cohesive interaction in solids (ACxDN^.5/SA)0.004033
Globularity descriptor (glob)0.635688
Predicted polarizability in cubic angstroms (QPpolrz)72.972
Predicted hexadecane/gas partition coefficient (QPlogPC16)25.726
Predicted octanol/gas partition coefficient (QPlogPoct)27.014
Predicted water/gas partition coefficient (QPlogPw)3.295
Predicted octanol/water partition coefficient (QPlogPo/w)12.311
Predicted aqueous solubility (QPlogS)-14.319
Conformation-independent predicted aqueous solubility (CIQPlogS)-9.636
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)-7.559
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)1320.65
Predicted brain/blood partition coefficient (QPlogBB)-3.068
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)668.199
Predicted skin permeability, log Kp (QPlogKp)0.238
PM3 calculated ionization potential (IP(ev))9.775
PM3 calculated electron affinity (EA(eV))-0.978
Number of likely metabolic reactions (#metab)7
Prediction of binding to human serum albumin (QPlogKhsa)2.948
Predicted qualitative human oral absorption (HumanOralAbsorption)1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)100
Solvent-accessible surface area of fluorine atoms (SAFluorine)0
Solvent-accessible surface area of amide oxygen atoms (SAamideO)0
Van der Waals surface area (PSA)85.686
Number of nitrogen and oxygen atoms (#NandO)5
Number of violations of Lipinski’s rule of five (RuleOfFive)2
Number of violations of Jorgensen’s rule of three (RuleOfThree)2

Compound-target network

Cytoscape Graph

Protein targets associated with phytocompound

Uniprot ID Gene name Target name TTD_ID Prediction source
P17612PRKACAcAMP-dependent protein kinase alpha-catalytic subunitT12808SEA
P21554CNR1Cannabinoid receptor 1 (by homology)T76685SEA
P34913EPHX2Epoxide hydrataseT35734SEA
P23141CES1Acyl coenzyme A:cholesterol acyltransferaseT76369SEA
O00519FAAHAnandamide amidohydrolaseT11754SEA
Q8NER1TRPV1Vanilloid receptorT83193SEA
P06746POLBDNA polymerase beta (by homology)T06958SEA
P04035HMGCRHMG-CoA reductaseT53585SEA
Q99685MGLLMonoglyceride lipaseT18664SEA
Q02156PRKCEProtein kinase C epsilonT00895SEA
P15692VEGFAVascular endothelial growth factor AT20761SEA
P34972CNR2Cannabinoid receptor 2T37693SEA
Q8TDS5OXER1Oxoeicosanoid receptor 1T68834SEA
P16109SELPP-selectinT10965SEA
Q13976PRKG1cGMP-dependent protein kinase 1 betaT78543SEA
Q04759PRKCQProtein kinase C thetaT23995SEA
Q9Y4D2DAGLASn1-specific diacylglycerol lipase alphaT03150SEA
P35813PPM1AProtein phosphatase 2C alphaT55260SEA
Q9NRA0SPHK2Sphingosine kinase 2T31989SEA
Q13822ENPP2AutotaxinT63512SEA
Q9HBW0LPAR2Lysophosphatidic acid receptor Edg-4T39380SEA
O75908SOAT2Acyl coenzyme A:cholesterol acyltransferase 2T14463SEA
P43657LPAR6Lysophosphatidic acid receptor 6T13484SEA
Q9H1C0LPAR5Lysophosphatidic acid receptor 5T18616SEA
Q9UPC5GPR34Probable G-protein coupled receptor 34T73859SEA
O00398P2RY10Putative P2Y purinoceptor 10T00488SEA
Q9BXC1GPR174Probable G-protein coupled receptor 174T87661SEA
Q9UBY5LPAR3Lysophosphatidic acid receptor Edg-7T95923SEA
Q92633LPAR1Lysophosphatidic acid receptor Edg-2T92640SEA
P16885PLCG2Phospholipase C-gamma-2T93922SEA
Q99677LPAR4Lysophosphatidic acid receptor 4T58130SEA
Q9UJM8HAO1Hydroxyacid oxidase 1T63170SEA
Q9UP65PLA2G4CCytosolic phospholipase A2 gammaT91113SEA
Q4U2R8SLC22A6Solute carrier family 22 member 6 (by homology)T70680SEA
O60603TLR2Toll-like receptor 2T82078SEA

Target associated diseases

TTD_ID Disease_ID Disease name ICD_11 Uniprot ID Gene names
T12808DI0279Muscular atrophy[ICD-11: 8B61]P17612PRKACA
T76685DI0031Anorexia nervosa[ICD-11: 6B80]P21554CNR1
T76685DI0214Insomnia[ICD-11: 7A00-7A0Z]P21554CNR1
T76685DI0308Obesity[ICD-11: 5B80-5B81]P21554CNR1
T35734DI0086Chronic obstructive pulmonary disease[ICD-11: CA22]P34913EPHX2
T35734DI0190Hypertension[ICD-11: BA00-BA04]P34913EPHX2
T76369DI0335Peroxisomal disease[ICD-11: 5C57]P23141CES1
T76369DI0398Synthesis disorder[ICD-11: 5C52-5C59]P23141CES1
T11754DI0101Corneal disease[ICD-11: 9A76-9A78]O00519FAAH
T83193DI0163General pain disorder[ICD-11: 8E43]Q8NER1TRPV1
T06958DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]P06746POLB
T53585DI0070Cardiovascular disease[ICD-11: BA00-BE2Z]P04035HMGCR
T53585DI0102Coronary atherosclerosis[ICD-11: BA52]P04035HMGCR
T53585DI0128Dyslipidemia[ICD-11: 5C80-5C81]P04035HMGCR
T53585DI0188Hyper-lipoproteinaemia[ICD-11: 5C80]P04035HMGCR
T53585DI0275Multiple sclerosis[ICD-11: 8A40]P04035HMGCR
T53585DI0287Myocardial infarction[ICD-11: BA41-BA43]P04035HMGCR
T53585DI0324Pain[ICD-11: MG30-MG3Z]P04035HMGCR
T18664DI0163General pain disorder[ICD-11: 8E43]Q99685MGLL
T18664DI0409Tic disorder[ICD-11: 8A05]Q99685MGLL
T00895DI0033Anxiety disorder[ICD-11: 6B00-6B0Z]Q02156PRKCE
T00895DI0243Malaria[ICD-11: 1F40-1F45]Q02156PRKCE
T20761DI0095Colorectal cancer[ICD-11: 2B91]P15692VEGFA
T20761DI0365Retinopathy[ICD-11: 9B71]P15692VEGFA
T20761DI0430Vascular system developmental anomaly[ICD-11: LA90]P15692VEGFA
T37693DI0040Attention deficit hyperactivity disorder[ICD-11: 6A05]P34972CNR2
T37693DI0214Insomnia[ICD-11: 7A00-7A0Z]P34972CNR2
T10965DI0088Circulatory system disease[ICD-11: BE2Z]P16109SELP
T10965DI0381Sickle-cell disorder[ICD-11: 3A51]P16109SELP
T23995DI0413Transplant rejection[ICD-11: NE84]Q04759PRKCQ
T55260DI0268Molluscum contagiosum[ICD-11: 1E76]P35813PPM1A
T31989DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]Q9NRA0SPHK2
T63512DI0199Idiopathic interstitial pneumonitis[ICD-11: CB03]Q13822ENPP2
T14463DI0017Adrenal cancer[ICD-11: 2D11]O75908SOAT2
T95923DI0146Fibrosis[ICD-11: GA14-GC01]Q9UBY5LPAR3
T95923DI0399Systemic sclerosis[ICD-11: 4A42]Q9UBY5LPAR3
T92640DI0146Fibrosis[ICD-11: GA14-GC01]Q92633LPAR1
T92640DI0199Idiopathic interstitial pneumonitis[ICD-11: CB03]Q92633LPAR1
T92640DI0351Psoriasis[ICD-11: EA90]Q92633LPAR1
T92640DI0399Systemic sclerosis[ICD-11: 4A42]Q92633LPAR1
T63170DI0201Inborn carbohydrate metabolism error[ICD-11: 5C51]Q9UJM8HAO1
T70680DI0167Gout[ICD-11: FA25]Q4U2R8SLC22A6
T70680DI0206Inborn purine/pyrimidine/nucleotide metabolism error[ICD-11: 5C55]Q4U2R8SLC22A6
T70680DI0310Ocular disease[ICD-11: N.A.]Q4U2R8SLC22A6
T82078DI0346Prostate cancer[ICD-11: 2C82]O60603TLR2

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